(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride

C8H17ClN2O2S — CID 142775136

IUPAC(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride
SMILESC=C(/C=[N+](/C)CN(C)C)S(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H17N2O2S.ClH/c1-8(13(5,11)12)6-10(4)7-9(2)3;/h6H,1,7H2,2-5H3;1H/q+1;/p-1/b10-6-;
InChIKeyBUACUQDTNQTDAS-OTUCAILMSA-M
MW240.76 g/mol
LogP-3.22
Rot. Bonds4

About (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride

(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride (PubChem CID 142775136) has the molecular formula C8H17ClN2O2S and a molecular weight of 240.76 g/mol. Its IUPAC name is (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride.

Molecular Properties

Compound Name(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride
PubChem CID142775136
Molecular FormulaC8H17ClN2O2S
Molecular Weight240.76 g/mol
Exact Mass240.07
IUPAC Name(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride
SMILESC=C(/C=[N+](/C)CN(C)C)S(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H17N2O2S.ClH/c1-8(13(5,11)12)6-10(4)7-9(2)3;/h6H,1,7H2,2-5H3;1H/q+1;/p-1/b10-6-;
InChIKeyBUACUQDTNQTDAS-OTUCAILMSA-M
XLogP-3.22
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-(Dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
CID 87667599
[3-(Dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride
CID 141111902
(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium
CID 142775137
[3-(Dimethylamino)-2-methanesulfonylprop-2-en-1-ylidene]dimethylazanium perchlorate
CID 146155157
[(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
CID 146155158

Frequently Asked Questions

What is the IUPAC name of (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride?
The IUPAC name of (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride (CID 142775136) is (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride.
What is the SMILES notation for (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride?
The canonical SMILES for (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride is C=C(/C=[N+](/C)CN(C)C)S(C)(=O)=O.[Cl-].
What is the InChIKey of (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride?
The InChIKey is BUACUQDTNQTDAS-OTUCAILMSA-M. The full InChI is InChI=1S/C8H17N2O2S.ClH/c1-8(13(5,11)12)6-10(4)7-9(2)3;/h6H,1,7H2,2-5H3;1H/q+1;/p-1/b10-6-;.
What are the key properties of (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride?
(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride has a molecular weight of 240.76 g/mol, XLogP of -3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride is sourced from PubChem (CID 142775136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).